Try beta.chemspider
Methyl 3-[{2-[(4-chlorophenyl)amino]-2-oxoethyl}(3,4-dimethylphenyl)sulfamoyl]-2-thiophenecarboxylate
Cc1ccc(cc1C)N(CC(=O)Nc2ccc(cc2)Cl)S(=O)(=O)c3ccsc3C(=O)OC
InChI=1S/C22H21ClN2O5S2/c1-14-4-9-18(12-15(14)2)25(13-20(26)24-17-7-5-16(23)6-8-17)32(28,29)19-10-11-31-21(19)22(27)30-3/h4-12H,13H2,1-3H3,(H,24,26)
NOXOEDFCDVWULT-UHFFFAOYSA-N
CSID:18477087, http://www.chemspider.com/Chemical-Structure.18477087.html (accessed 16:04, Jul 7, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.72 (Adapted Stein & Brown method) Melting Pt (deg C): 289.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-015 (Modified Grain method) Subcooled liquid VP: 1.46E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05828 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.870E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -11.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8241 Biowin2 (Non-Linear Model) : 0.8719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8394 (months ) Biowin4 (Primary Survey Model) : 3.2685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0713 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6182 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.95E-010 Pa (1.46E-012 mm Hg) Log Koa (Koawin est ): 16.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+004 Octanol/air (Koa) model: 1.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.0197 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.516 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.572E+004 Log Koc: 4.746 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.028 (BCF = 1066) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 2.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.159E+010 hours (2.149E+009 days) Half-Life from Model Lake : 5.628E+011 hours (2.345E+010 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0514 5.03 1000 Water 8.27 1.44e+003 1000 Soil 73.9 2.88e+003 1000 Sediment 17.7 1.3e+004 0 Persistence Time: 2.57e+003 hr
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